Chemical Properties of Phthalic acid, isobutyl 4-methyl-3-nitrobenzyl ester

Phthalic acid, isobutyl 4-methyl-3-nitrobenzyl ester

InChI
InChI=1S/C20H21NO6/c1-13(2)11-26-19(22)16-6-4-5-7-17(16)20(23)27-12-15-9-8-14(3)18(10-15)21(24)25/h4-10,13H,11-12H2,1-3H3
InChI Key
ICINAKKVYWXJQM-UHFFFAOYSA-N
Formula
C20H21NO6
SMILES
Cc1ccc(COC(=O)c2ccccc2C(=O)OCC(C)C)cc1[N+](=O)[O-]
Molecular Weight1
371.38
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Physical Properties

Property Value Unit Source
ΔfusH° 51.05 kJ/mol Joback Calculated Property
log10WS -5.32 Relay (1.0) Calculated Property
logPoct/wat 4.073 Crippen Calculated Property
McVol 277.440 ml/mol McGowan Calculated Property
Inp [3207.00; 3207.00]   Show Hide
Inp 3207.00 NIST
Inp 3207.00 NIST
Tboil 670.99 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [382.43; 867.96] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A1.44220e+01
Coefficient B1.56322e+00
Coefficient C-8.17880e-04
Coefficient D1.08200e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 382.43 J/mol×K 273.00 Calculated Property
Cp,gas 469.88 J/mol×K 353.78 Calculated Property
Cp,gas 548.16 J/mol×K 434.56 Calculated Property
Cp,gas 617.61 J/mol×K 515.33 Calculated Property
Cp,gas 678.56 J/mol×K 596.11 Calculated Property
Cp,gas 731.37 J/mol×K 676.89 Calculated Property
Cp,gas 776.37 J/mol×K 757.67 Calculated Property
Cp,gas 813.91 J/mol×K 838.44 Calculated Property
Cp,gas 844.33 J/mol×K 919.22 Calculated Property
Cp,gas 867.96 J/mol×K 1000.00 Calculated Property

Similar Compounds

Phthalic acid, 3,5-dinitro-4-methylbenzyl isobutyl ester. Phthalic acid, 4-methyl-3-nitrobenzyl propyl ester. Terephthalic acid, isobutyl 3-nitro-4-methylbenzyl ester. Phthalic acid, 4-methyl-3-nitrobenzyl pentyl ester. Phthalic acid, ethyl 4-methyl-3-nitrobenzyl ester. Phthalic acid, hexyl 4-methyl-3-nitrobenzyl ester. Phthalic acid, 4-methyl-3-nitrobenzyl nonyl ester. Phthalic acid, 4-methyl-3-nitrobenzyl octyl ester. Phthalic acid, heptyl 4-methyl-3-nitrobenzyl ester. Phthalic acid, decyl 4-methyl-3-nitrobenzyl ester. Phthalic acid, 3,5-dinitro-4-methylbenzyl propyl ester. Phthalic acid, butyl 3,5-dinitro-4-methylbenzyl ester. Phthalic acid, 3,5-dinitro-4-methylbenzyl pentyl ester. Terephthalic acid, 3-nitro-4-methylbenzyl propyl ester. Phthalic acid, 3,5-dinitro-4-methylbenzyl hexyl ester.

Find more compounds similar to Phthalic acid, isobutyl 4-methyl-3-nitrobenzyl ester.

Sources

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